(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C34H44O21 — CID 163165926

About (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163165926) has the molecular formula C34H44O21 and a molecular weight of 788.70 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163165926
• Molecular Formula: C34H44O21
• Molecular Weight: 788.70 g/mol
• Exact Mass: 788.24
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: COc1cc(C2Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)cc(O)c1O
• InChI: InChI=1S/C34H44O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-47H,8-9H2,1-2H3/t10-,19-,20-,21+,23-,24-,25+,26+,27-,28-,29+,30-,31?,32-,33-,34-/m1/s1
• InChIKey: SSFCDZRUHOPSSK-AFRKJQRWSA-N
• XLogP: -3.87
• TPSA: 336.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.70
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163165926) is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is COc1cc(C2Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)cc(O)c1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is SSFCDZRUHOPSSK-AFRKJQRWSA-N. The full InChI is InChI=1S/C34H44O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-47H,8-9H2,1-2H3/t10-,19-,20-,21+,23-,24-,25+,26+,27-,28-,29+,30-,31?,32-,33-,34-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 788.70 g/mol, XLogP of -3.87, 10 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163165926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).